Molecule ID: mol9198
SMILES: O=C(O)C(S)C(S)C(=O)O
InChI: InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.71 | IUPAC digitized pKa | 0 » -1 |
| 2.71 | AttenGpKa training set | 0 » -1 |
| 3.48 | IUPAC digitized pKa | -1 » -2 |
| 3.48 | AttenGpKa training set | -1 » -2 |
| 8.89 | IUPAC digitized pKa | -2 » -3 |
| 8.89 | AttenGpKa training set | -2 » -3 |
| 10.79 | IUPAC digitized pKa | -3 » -4 |
| 10.79 | AttenGpKa training set | -3 » -4 |
| 11.73 | QSARToolbox | -3 » -4 |